tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C23H26ClN3O4 — CID 19766169

IUPACtert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C23H26ClN3O4/c1-23(2,3)31-20(28)14-27-19-7-5-4-6-15(19)8-13-18(21(27)29)26-22(30)25-17-11-9-16(24)10-12-17/h4-7,9-12,18H,8,13-14H2,1-3H3,(H2,25,26,30)
InChIKeyFPYPWEQDASHKPV-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 19766169) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID19766169
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Nametert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C23H26ClN3O4/c1-23(2,3)31-20(28)14-27-19-7-5-4-6-15(19)8-13-18(21(27)29)26-22(30)25-17-11-9-16(24)10-12-17/h4-7,9-12,18H,8,13-14H2,1-3H3,(H2,25,26,30)
InChIKeyFPYPWEQDASHKPV-UHFFFAOYSA-N
XLogP4.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (CID 19766169) is tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21.
What is the InChIKey of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is FPYPWEQDASHKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-23(2,3)31-20(28)14-27-19-7-5-4-6-15(19)8-13-18(21(27)29)26-22(30)25-17-11-9-16(24)10-12-17/h4-7,9-12,18H,8,13-14H2,1-3H3,(H2,25,26,30).
What are the key properties of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 443.93 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 19766169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).